On Wednesday, August 24, 2011, JP <[email protected]> wrote: > Many thanks for the timely clarification! > > Indeed it works (attached fixed version) -- I will use this > workaround. Can you somehow please advise when the bug is fixed (I am > not sure how this works with RDKit, do you have a bug report for it on > sourceforge I can check status on)?
There will be, but is not yet since I am travelling, a bug report on sourceforge that you can monitor. > (The quick solution is probably for Nik to add this call at the end of > his parsing routine, the proper way is to fix the parsing/molecule > building code). If there is no bug, and the molecule is incorrect > maybe we should get an error message (in the great rdkit philosophy > that it doesn't try to guess what it going on). Hmm, not sure I agree. Part of the standard parsing process is to remove invalid stereochemistry indicators from molecules; that's why this would not be a problem for the sdf and smiles parsers. The question here is why the mol2 parser is behaving differently -greg ------------------------------------------------------------------------------ EMC VNX: the world's simplest storage, starting under $10K The only unified storage solution that offers unified management Up to 160% more powerful than alternatives and 25% more efficient. Guaranteed. http://p.sf.net/sfu/emc-vnx-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
